(3Z)-3-(hydroxyimino)-5,7-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 232486
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C\1(=N\O)/c2c(NC1=O)c(cc(c2)C)C
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C10H10N2O2/c1-5-3-6(2)8-7(4-5)9(12-14)10(13)11-8/h3-4,14H,1-2H3,(H,11,12,13)
• InChIKey: XCDUYNWGWZMUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-5,7-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-5,7-dimethyl-1H-indol-2-one
• Synonyms: (3Z)-5,7-dimethyl-1H-indole-2,3-dione 3-oxime

Database IDs

• MDL Number: MFCD01245451
• PubChem SID: 164288396
• PubChem CID: 5403923

CALCULATED PROPERTIES

• Acid pKa: 6.4552402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9424111
• LogD (pH = 7.4): 1.0122191
• Log P: 1.9878662
• Molar Refractivity: 54.3791 cm^3
• Polarizability: 19.424252 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%